(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

C38H58N8O7 — CID 163104995

IUPAC(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C38H58N8O7/c1-9-21(5)31-37(52)42-24(8)33(48)43-28(18-25-19-40-27-15-12-11-14-26(25)27)35(50)39-17-13-16-29(47)41-23(7)34(49)44-30(20(3)4)36(51)45-32(22(6)10-2)38(53)46-31/h11-12,14-15,19-24,28,30-32,40H,9-10,13,16-18H2,1-8H3,(H,39,50)(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,53)/t21-,22-,23+,24+,28+,30+,31+,32-/m0/s1
InChIKeyLZWLAWQZNWXBOJ-YBSKIYLQSA-N
MW738.93 g/mol
LogP1.32
Rot. Bonds7

About (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (PubChem CID 163104995) has the molecular formula C38H58N8O7 and a molecular weight of 738.93 g/mol. Its IUPAC name is (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
PubChem CID163104995
Molecular FormulaC38H58N8O7
Molecular Weight738.93 g/mol
Exact Mass738.44
IUPAC Name(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C38H58N8O7/c1-9-21(5)31-37(52)42-24(8)33(48)43-28(18-25-19-40-27-15-12-11-14-26(25)27)35(50)39-17-13-16-29(47)41-23(7)34(49)44-30(20(3)4)36(51)45-32(22(6)10-2)38(53)46-31/h11-12,14-15,19-24,28,30-32,40H,9-10,13,16-18H2,1-8H3,(H,39,50)(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,53)/t21-,22-,23+,24+,28+,30+,31+,32-/m0/s1
InChIKeyLZWLAWQZNWXBOJ-YBSKIYLQSA-N
XLogP1.32
TPSA219.49 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 51.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone with MolForge

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Related Compounds

(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
(3R,6R,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163325235
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(3S,6S,9S,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102296395
(3R,6R,15R,18R,21S,22S)-12-benzyl-21,22-difluoro-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 177472106
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 163061673
(3R,6S,19R)-3-(1H-indol-3-ylmethyl)-6-methyl-19-phenyl-1,4,7,11,16-pentazacyclononadecane-2,5,8,12,17-pentone
CID 44561448
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-8,14-bis(sulfanylidene)-1,4,7,10,13-pentazacyclopentadecane-2,5,11-trione
CID 102094662
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone (CID 163104995) is (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
The InChIKey is LZWLAWQZNWXBOJ-YBSKIYLQSA-N. The full InChI is InChI=1S/C38H58N8O7/c1-9-21(5)31-37(52)42-24(8)33(48)43-28(18-25-19-40-27-15-12-11-14-26(25)27)35(50)39-17-13-16-29(47)41-23(7)34(49)44-30(20(3)4)36(51)45-32(22(6)10-2)38(53)46-31/h11-12,14-15,19-24,28,30-32,40H,9-10,13,16-18H2,1-8H3,(H,39,50)(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,53)/t21-,22-,23+,24+,28+,30+,31+,32-/m0/s1.
What are the key properties of (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone?
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone has a molecular weight of 738.93 g/mol, XLogP of 1.32, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 163104995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).